[Wien] help for relaxtation

[Laurence Marks]

No idea. Please attach:
1) MnAs.outputM
2) MnAs.struct
3) MnAs.scf_mini

On Nov 15, 2007 3:05 AM, morteza jamal <m_jamal57 at yahoo.com> wrote:
> Drar Marks
> I am working the MnAs compound(it is spin-polarized).I
> have made a surface of "MnAs" with 9 layers and 20
> bohr vacuum then i relaxed it(Rmt*kmax=8 and kgen=333
> my method=PORT)
> now, i add 4 layers to the relaxed MnAs surface with 9
> layers and make a surface with 13 layers.i use the
> method as follow for relaxing.
>
> Rm*kmax=8 and kgen=600
> 1-runsp_lapw -I -p -i 99 -cc 0.01
> 2-runsp_lapw -I -p -i 99 -cc 0.0001 -in1new 1
> 3-runsp_lapw -I -i 99 -p -cc 0.00001 -ec 0.000025
> -in1new 1
> 4-runsp_lapw -I -fc 0.75 -i 99 -in1new 1 -p
>
> i think with  -cc 0.00001 and -ec 0000.25 command the
> convergency of my system is very good.
>
>  5-min_lapw -i 90 -s 2 -p -sp    with PORT method
>
> but my system dosn't relax.
> there is a WARNING in MnAs.outputM( inconsistencies
> energy and force).
>
> Please help me to solve this problem.
> your's
> M.jamal
>
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED